3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid

C18H23N3O5 — CID 119190642

IUPAC3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1
InChIInChI=1S/C18H23N3O5/c1-11(2)10-21(9-8-14(22)23)15(24)12-4-6-13(7-5-12)18(3)16(25)19-17(26)20-18/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H2,19,20,25,26)
InChIKeyAXCZCVDUVNXNDN-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.31
Rot. Bonds7

About 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid

3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190642) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190642
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1
InChIInChI=1S/C18H23N3O5/c1-11(2)10-21(9-8-14(22)23)15(24)12-4-6-13(7-5-12)18(3)16(25)19-17(26)20-18/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H2,19,20,25,26)
InChIKeyAXCZCVDUVNXNDN-UHFFFAOYSA-N
XLogP1.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid
CID 129467405
(2S)-4-methyl-2-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
CID 119360981
(5R)-5-methyl-5-[4-(3-methylbutyl)phenyl]imidazolidine-2,4-dione
CID 767950
1-N,1-N,4-N,4-N-tetrakis(2-methylpropyl)benzene-1,4-dicarboxamide
CID 3616296
3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516451
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 122107272
N-(3-aminopropyl)-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide;hydrochloride
CID 119405592
3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 75418009
1-[[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544967

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid (CID 119190642) is 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1.
What is the InChIKey of 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is AXCZCVDUVNXNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11(2)10-21(9-8-14(22)23)15(24)12-4-6-13(7-5-12)18(3)16(25)19-17(26)20-18/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H2,19,20,25,26).
What are the key properties of 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid?
3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).